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ENAMINE-ZINC06653030

 MMsINC code: MMs01693388
Type: Neutral
Formula: C17H12FN3S2
SMILES:   s1c2c(ncnc2NCc2sccc2)cc1-c1ccc(F)cc1
InChI:   InChI=1/C17H12FN3S2/c18-12-5-3-11(4-6-12)15-8-14-16(23-15)17(21-10-20-14)19-9-13-2-1-7-22-13/h1-8,10H,9H2,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=44.5738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.434 g/mol  logS: -6.12942  SlogP: 5.4374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200156  Sterimol/B1: 2.79031  Sterimol/B2: 2.92504  Sterimol/B3: 4.42581
  Sterimol/B4: 8.35614  Sterimol/L: 16.8287 
 
 Surface and Volume Properties
  Accessible surface: 568.435  Positive charged surface: 280.749  Negative charged surface: 287.686  Volume: 300.125
  Hydrophobic surface: 478.871  Hydrophilic surface: 89.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.